MassBank Record: OUF00331



 L-(-)-Threonine; GC-EI-TOF; MS; n TMS; RT:485.894 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00331
RECORD_TITLE: L-(-)-Threonine; GC-EI-TOF; MS; n TMS; RT:485.894 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI 32822 32820 16857 CH$LINK: CHEMSPIDER 6051 CH$LINK: KEGG C00188 D00041 CH$LINK: PUBCHEM 6288 6971019 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500 AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min) AC$CHROMATOGRAPHY: RETENTION_INDEX 1373.251 AC$CHROMATOGRAPHY: RETENTION_TIME 485.894 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0gb9-0930000000-08f448150a2533471625 PK$NUM_PEAK: 118 PK$PEAK: m/z int. rel.int. 85 37 37 86 100 100 87 91 91 88 21 21 89 13 13 90 3 3 91 2 2 92 3 3 93 2 2 94 2 2 95 2 2 96 3 3 97 4 4 98 26 26 99 24 24 100 405 405 101 784 784 102 143 143 103 90 90 104 12 12 105 16 16 107 1 1 110 3 3 111 1 1 112 20 20 113 12 12 114 102 102 115 87 87 116 42 42 117 999 999 118 126 126 119 69 69 120 10 10 121 3 3 126 4 4 127 6 6 128 243 243 129 280 280 130 196 196 131 183 183 132 182 182 133 212 212 134 44 44 135 24 24 136 2 2 140 2 2 141 1 1 142 7 7 143 12 12 144 27 27 145 11 11 146 38 38 147 530 530 148 97 97 149 68 68 150 9 9 151 3 3 156 10 10 157 6 6 158 31 31 159 43 43 160 39 39 161 11 11 162 5 5 163 14 14 164 2 2 172 20 20 173 3 3 174 28 28 175 8 8 176 10 10 177 18 18 178 4 4 179 1 1 186 19 19 187 5 5 188 15 15 189 8 8 190 7 7 191 24 24 192 4 4 193 1 1 200 2 2 201 1 1 202 84 84 203 105 105 204 40 40 205 16 16 206 4 4 207 2 2 214 1 1 215 1 1 216 8 8 217 12 12 218 646 646 219 678 678 220 169 169 221 76 76 222 13 13 223 4 4 225 1 1 230 22 22 231 8 8 232 8 8 233 1 1 244 1 1 246 1 1 248 6 6 276 2 2 290 1 1 291 153 153 292 108 108 293 48 48 294 16 16 295 4 4 320 28 28 321 8 8 322 2 2 //